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	hartrees
Energy at 0K	-875.708081
Energy at 298.15K	-875.714077
Nuclear repulsion energy	200.816450

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3006	2965	0.00
2	A_g	2633	2597	0.00
3	A_g	1456	1436	0.00
4	A_g	1295	1277	0.00
5	A_g	1081	1066	0.00
6	A_g	867	856	0.00
7	A_g	721	711	0.00
8	A_g	270	266	0.00
9	A_u	3081	3039	10.11
10	A_u	1101	1086	4.71
11	A_u	766	755	4.42
12	A_u	138	136	21.96
13	A_u	76	75	35.53
14	B_g	3059	3017	0.00
15	B_g	1265	1248	0.00
16	B_g	945	933	0.00
17	B_g	139	137	0.00
18	B_u	3015	2973	24.63
19	B_u	2634	2598	23.48
20	B_u	1456	1436	4.83
21	B_u	1210	1193	52.81
22	B_u	864	852	4.28
23	B_u	697	687	7.67
24	B_u	193	191	8.58

Atom	x (Å)	y (Å)	z (Å)
C1	0.490	0.586	0.000
C2	-0.490	-0.586	0.000
S3	0.490	-2.155	0.000
S4	-0.490	2.155	0.000
H5	-0.578	-2.993	0.000
H6	0.578	2.993	0.000
H7	-1.128	-0.551	0.897
H8	-1.128	-0.551	-0.897
H9	1.128	0.551	0.897
H10	1.128	0.551	-0.897

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5278	2.7411	1.8488	3.7352	2.4080	2.1714	2.1714	1.1015	1.1015
C2	1.5278		1.8488	2.7411	2.4080	3.7352	1.1015	1.1015	2.1714	2.1714
S3	2.7411	1.8488		4.4191	1.3576	5.1482	2.4481	2.4481	2.9210	2.9210
S4	1.8488	2.7411	4.4191		5.1482	1.3576	2.9210	2.9210	2.4481	2.4481
H5	3.7352	2.4080	1.3576	5.1482		6.0965	2.6588	2.6588	4.0343	4.0343
H6	2.4080	3.7352	5.1482	1.3576	6.0965		4.0343	4.0343	2.6588	2.6588
H7	2.1714	1.1015	2.4481	2.9210	2.6588	4.0343		1.7937	2.5110	3.0858
H8	2.1714	1.1015	2.4481	2.9210	2.6588	4.0343	1.7937		3.0858	2.5110
H9	1.1015	2.1714	2.9210	2.4481	4.0343	2.6588	2.5110	3.0858		1.7937
H10	1.1015	2.1714	2.9210	2.4481	4.0343	2.6588	3.0858	2.5110	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.166	C1	C2	H7	110.292
C1	C2	H8	110.292	C1	S4	H6	96.148
C2	C1	S4	108.166	C2	C1	H9	110.292
C2	C1	H10	110.292	C2	S3	H5	96.148
S3	C2	H7	109.533	S3	C2	H8	109.533
S4	C1	H9	109.533	S4	C1	H10	109.533
H7	C2	H8	109.009	H9	C1	H10	109.009

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)

using model chemistry: PBEPBE/6-31G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.379
2	C	-0.379
3	S	-0.051
4	S	-0.051
5	H	0.081
6	H	0.081
7	H	0.174
8	H	0.174
9	H	0.174
10	H	0.174

	x	y	z
x	7.255	-0.503	0.000
y	-0.503	11.314	0.000
z	0.000	0.000	5.777

<r²>	216.769
(<r²>)^1/2	14.723

All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: PBEPBE/6-31G**

States and conformations

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)